3-[(2S)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[3-(4-methylphenyl)sulfonylpyrrolidin-1-yl]pyrimidine-2,4-dione

C31H32F2N4O4S — CID 67143445

IUPAC3-[(2S)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[3-(4-methylphenyl)sulfonylpyrrolidin-1-yl]pyrimidine-2,4-dione
SMILESCc1ccc(S(=O)(=O)C2CCN(c3c(C)n(Cc4c(F)cccc4F)c(=O)n(C[C@@H](N)c4ccccc4)c3=O)C2)cc1
InChIInChI=1S/C31H32F2N4O4S/c1-20-11-13-23(14-12-20)42(40,41)24-15-16-35(17-24)29-21(2)36(18-25-26(32)9-6-10-27(25)33)31(39)37(30(29)38)19-28(34)22-7-4-3-5-8-22/h3-14,24,28H,15-19,34H2,1-2H3/t24?,28-/m1/s1
InChIKeyXGTXPUDSZKTNPQ-ITCMONMYSA-N
MW594.68 g/mol
LogP3.71
Rot. Bonds8

About 3-[(2S)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[3-(4-methylphenyl)sulfonylpyrrolidin-1-yl]pyrimidine-2,4-dione

3-[(2S)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[3-(4-methylphenyl)sulfonylpyrrolidin-1-yl]pyrimidine-2,4-dione (PubChem CID 67143445) has the molecular formula C31H32F2N4O4S and a molecular weight of 594.68 g/mol. Its IUPAC name is 3-[(2S)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[3-(4-methylphenyl)sulfonylpyrrolidin-1-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(2S)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[3-(4-methylphenyl)sulfonylpyrrolidin-1-yl]pyrimidine-2,4-dione
PubChem CID67143445
Molecular FormulaC31H32F2N4O4S
Molecular Weight594.68 g/mol
Exact Mass594.21
IUPAC Name3-[(2S)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[3-(4-methylphenyl)sulfonylpyrrolidin-1-yl]pyrimidine-2,4-dione
SMILESCc1ccc(S(=O)(=O)C2CCN(c3c(C)n(Cc4c(F)cccc4F)c(=O)n(C[C@@H](N)c4ccccc4)c3=O)C2)cc1
InChIInChI=1S/C31H32F2N4O4S/c1-20-11-13-23(14-12-20)42(40,41)24-15-16-35(17-24)29-21(2)36(18-25-26(32)9-6-10-27(25)33)31(39)37(30(29)38)19-28(34)22-7-4-3-5-8-22/h3-14,24,28H,15-19,34H2,1-2H3/t24?,28-/m1/s1
InChIKeyXGTXPUDSZKTNPQ-ITCMONMYSA-N
XLogP3.71
TPSA107.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.68
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[3-(4-methylphenyl)sulfonylpyrrolidin-1-yl]pyrimidine-2,4-dione?
The IUPAC name of 3-[(2S)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[3-(4-methylphenyl)sulfonylpyrrolidin-1-yl]pyrimidine-2,4-dione (CID 67143445) is 3-[(2S)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[3-(4-methylphenyl)sulfonylpyrrolidin-1-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[(2S)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[3-(4-methylphenyl)sulfonylpyrrolidin-1-yl]pyrimidine-2,4-dione?
The canonical SMILES for 3-[(2S)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[3-(4-methylphenyl)sulfonylpyrrolidin-1-yl]pyrimidine-2,4-dione is Cc1ccc(S(=O)(=O)C2CCN(c3c(C)n(Cc4c(F)cccc4F)c(=O)n(C[C@@H](N)c4ccccc4)c3=O)C2)cc1.
What is the InChIKey of 3-[(2S)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[3-(4-methylphenyl)sulfonylpyrrolidin-1-yl]pyrimidine-2,4-dione?
The InChIKey is XGTXPUDSZKTNPQ-ITCMONMYSA-N. The full InChI is InChI=1S/C31H32F2N4O4S/c1-20-11-13-23(14-12-20)42(40,41)24-15-16-35(17-24)29-21(2)36(18-25-26(32)9-6-10-27(25)33)31(39)37(30(29)38)19-28(34)22-7-4-3-5-8-22/h3-14,24,28H,15-19,34H2,1-2H3/t24?,28-/m1/s1.
What are the key properties of 3-[(2S)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[3-(4-methylphenyl)sulfonylpyrrolidin-1-yl]pyrimidine-2,4-dione?
3-[(2S)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[3-(4-methylphenyl)sulfonylpyrrolidin-1-yl]pyrimidine-2,4-dione has a molecular weight of 594.68 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[3-(4-methylphenyl)sulfonylpyrrolidin-1-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 67143445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).